A Computational Mechanistic Study of Breakpoint Chlorination for the Removal of Ammonia Nitrogen from Water

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  • Jeong Guk
    Department of Chemical Engineering, Pukyong National University
  • Jung Jae-Hoon
    Department of Chemical Engineering, Pukyong National University
  • Lim Jun-Heok
    Department of Chemical Engineering, Pukyong National University
  • Won Yong Sun
    Department of Chemical Engineering, Pukyong National University
  • Lee Jea-Keun
    Department of Environmental Engineering, Pukyong National University

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The reaction mechanism of the breakpoint chlorination process has been investigated by the computational chemistry based on density functional theory (DFT) calculations. Although ammonia had been known to be converted to chloroamines (finally to NCl3 via NH2Cl and NHCl2) by successive chlorination in the presence of HOCl, our previous experimental study observed only NHCl2 species with no trace of NH2Cl and NCl3 before the breakpoint. While the calculated energetics support the formation of NHCl2 from ammonia via NH2Cl by successive chlorination as mentioned, a more favorable decomposition pathway of NHCl2 to N2 and HCl has been identified rather than the further chlorination of NHCl2 to NCl3. The computational approach employed in this study has shown its general usefulness in explaining experimental results by tracking down the most probable reaction pathways.

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